Molecular dynamics investigation into the electric charge effect on the operation of ion-based carbon nanotube oscillators

Abstract

The fabrication of nanoscale oscillators working in the gigahertz (GHz) range and beyond has now become the focal center of interest to many researchers. Motivated by this issue, this paper proposes a new type of nano-oscillators with enhanced operating frequency in which both the inner core and outer shell are electrically charged. To this end, molecular dynamics (MD) simulations are performed to investigate the mechanical oscillatory behavior of ions, and in particular chloride ion, tunneling through electrically charged carbon nanotubes (CNTs). It is assumed that the electric charges with similar sign and magnitude are evenly distributed on two ends of nanotube. The interatomic interactions between carbon atoms and van der Waals (vdW) interactions between ion and nanotube are respectively modeled by Tersoff-Brenner and Lennard-Jones (LJ) potential functions, whereas the electrostatic interactions between ion and electric charges are modeled by Coulomb potential function. A comprehensive study is conducted to get an insight into the effects of different parameters such as sign and magnitude of electric charges, nanotube radius, nanotube length and initial conditions (initial separation distance and velocity) on the oscillatory behavior of chloride ion-charged CNT oscillators. It is shown that, the chloride ion frequency inside negatively charged CNTs is lower than that inside positively charged ones with the same magnitude of electric charge, while it is higher than that inside uncharged CNTs. It is further observed that, higher frequencies are generated at higher magnitudes of electric charges distributed on the nanotube.